CAS RN: 134996-50-2
BENZOTHIOPHENE SULFONE-2-METHANOL 97
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS134996-50-2
- Purity/Analytical Methods: >99.0%
134996-50-2 / (1,1-dioxo-1-benzothiophen-2-yl)methanol
Basic Information
CAS
134996-50-2
Multi CAS
No
Molecular Formula
C9H8O3S
Molecular Weight
196.220000
Exact Mass
196.019415
SMILES
C1=CC=C2C(=C1)C=C(S2(=O)=O)CO
InChI
InChI=1S/C9H8O3S/c10-6-8-5-7-3-1-2-4-9(7)13(8,11)12/h1-5,10H,6H2
InChIKey
GMPSGLSPNPTTHT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.69
TPSA
54.37
LogP / Solubility
WLOGP
0.81
MLOGP
0.71
XLogP3
1
Consensus LogP
0.84
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-1.75
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.73
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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